Compound Detail

CHEMBL2058008

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Cn1c2nc3ccccc3c-2c(NCCCCN)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2058008
Phase	Preclinical
Structure Type	MOL
InChI Key	IBKDQYXWOMNBKE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.4

MW (Da)

3.98

ALogP

HBA

HBD

55.9

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MV4-11 CHEMBL613835	IC50	7.0	7.0	100.0	1
HCT-116 CHEMBL394	IC50	6.17	6.17	669.0	1
A549 CHEMBL392	IC50	6.04	6.04	911.0	1
BALB/3T3 CHEMBL613876	IC50	6.03	6.03	936.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MV4-11	IC50	=	100.0	nM	7.0	Antiproliferative activity against human MV4-11 cells after 72 hrs by MTT assay	22748378
HCT-116	IC50	=	669.0	nM	6.17	Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay	22748378
A549	IC50	=	911.0	nM	6.04	Antiproliferative activity against human A549 cells after 72 hrs by SRB assay	22748378
BALB/3T3	IC50	=	936.0	nM	6.03	Antiproliferative activity against mouse BALB/3T3 cells after 72 hrs by SRB assa...	22748378

PubMed	DOI	Target Context	# Activities
22748378	10.1016/j.bmc.2012.05.054	MV4-11	1
22748378	10.1016/j.bmc.2012.05.054	A549	1
22748378	10.1016/j.bmc.2012.05.054	HCT-116	1
22748378	10.1016/j.bmc.2012.05.054	BALB/3T3	1

Data from ChEMBL 36 via Core Engine